From a9cf43929c4e0a758f04ed78728a70cff09a5d14 Mon Sep 17 00:00:00 2001 From: Brittany Watterson <135732406+brittyscience@users.noreply.github.com> Date: Fri, 16 Feb 2024 11:16:01 -0500 Subject: [PATCH] Update setup_and_run.py Fixed ewaldErrorTolerance typo --- mdagent/tools/base_tools/simulation_tools/setup_and_run.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/mdagent/tools/base_tools/simulation_tools/setup_and_run.py b/mdagent/tools/base_tools/simulation_tools/setup_and_run.py index 97f0fdb2..dd920e8a 100644 --- a/mdagent/tools/base_tools/simulation_tools/setup_and_run.py +++ b/mdagent/tools/base_tools/simulation_tools/setup_and_run.py @@ -909,7 +909,7 @@ def unit_to_string(unit): nonbondedCutoff = unit_to_string(nbCo) constraints = self.sys_params.get("constraints", "None") rigidWater = self.sys_params.get("rigidWater", False) - ewaldErrorTolerance = {self.sys_params.get("ewaldErrorTolerance", 0.0005)} + ewaldErrorTolerance = self.sys_params.get("ewaldErrorTolerance", 0.0005) constraintTolerance = self.sys_params.get("constraintTolerance", None) hydrogenMass = self.sys_params.get("hydrogenMass", None) solvate = self.sys_params.get("solvate", False)